(2R,3R,4R,5S)-2-(piperazin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C15H22F3N5O3 — CID 171558892

IUPAC(2R,3R,4R,5S)-2-(piperazin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1CN1CCNCC1
InChIInChI=1S/C15H22F3N5O3/c16-15(17,18)11-5-20-6-12(22-11)21-9-8-26-10(14(25)13(9)24)7-23-3-1-19-2-4-23/h5-6,9-10,13-14,19,24-25H,1-4,7-8H2,(H,21,22)/t9-,10+,13+,14-/m0/s1
InChIKeyFHJUKRCSFKHBRS-PJQZNRQZSA-N
MW377.37 g/mol
LogP-0.70
Rot. Bonds4

About (2R,3R,4R,5S)-2-(piperazin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-(piperazin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171558892) has the molecular formula C15H22F3N5O3 and a molecular weight of 377.37 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(piperazin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(piperazin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171558892
Molecular FormulaC15H22F3N5O3
Molecular Weight377.37 g/mol
Exact Mass377.17
IUPAC Name(2R,3R,4R,5S)-2-(piperazin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1CN1CCNCC1
InChIInChI=1S/C15H22F3N5O3/c16-15(17,18)11-5-20-6-12(22-11)21-9-8-26-10(14(25)13(9)24)7-23-3-1-19-2-4-23/h5-6,9-10,13-14,19,24-25H,1-4,7-8H2,(H,21,22)/t9-,10+,13+,14-/m0/s1
InChIKeyFHJUKRCSFKHBRS-PJQZNRQZSA-N
XLogP-0.70
TPSA102.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221665
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167408590
(2R,3R,4R,5S)-2-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171399995
2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetic acid
CID 171400083
(2R,3R,4R,5S)-2-(azepan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556588
(2S,3R,4R,5S)-2-(difluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556728
2-[4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]acetic acid
CID 171556827
(2R,3R,4R,5S)-2-[(pyrimidin-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556834
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyethoxy)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557002
(3S,4R,5S)-1-(2,2,2-trifluoroethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 171557102
(3S,4R,5S)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 171557158
(2R,3R,4R,5S)-2-(pyrazin-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557212

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(piperazin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(piperazin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171558892) is (2R,3R,4R,5S)-2-(piperazin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(piperazin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(piperazin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1CN1CCNCC1.
What is the InChIKey of (2R,3R,4R,5S)-2-(piperazin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is FHJUKRCSFKHBRS-PJQZNRQZSA-N. The full InChI is InChI=1S/C15H22F3N5O3/c16-15(17,18)11-5-20-6-12(22-11)21-9-8-26-10(14(25)13(9)24)7-23-3-1-19-2-4-23/h5-6,9-10,13-14,19,24-25H,1-4,7-8H2,(H,21,22)/t9-,10+,13+,14-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(piperazin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(piperazin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 377.37 g/mol, XLogP of -0.70, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(piperazin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171558892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).